3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

C30H38N4O4S — CID 69173440

About 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 69173440) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 69173440
• Molecular Formula: C30H38N4O4S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.26
• IUPAC Name: 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCN1SCCc2cn(CC)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOC(=O)C4)cc1c23
• InChI: InChI=1S/C30H38N4O4S/c1-3-33-19-21-11-13-39-34(4-2)26-16-22(15-25(33)29(21)26)30(37)32-24(14-20-8-6-5-7-9-20)27(35)18-31-23-10-12-38-28(36)17-23/h5-9,15-16,19,23-24,27,31,35H,3-4,10-14,17-18H2,1-2H3,(H,32,37)/t23?,24-,27+/m0/s1
• InChIKey: VVALPOLATSXMSZ-BQYSROJOSA-N
• XLogP: 3.69
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 69173440) is 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCN1SCCc2cn(CC)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOC(=O)C4)cc1c23.

What is the InChIKey of 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is VVALPOLATSXMSZ-BQYSROJOSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-3-33-19-21-11-13-39-34(4-2)26-16-22(15-25(33)29(21)26)30(37)32-24(14-20-8-6-5-7-9-20)27(35)18-31-23-10-12-38-28(36)17-23/h5-9,15-16,19,23-24,27,31,35H,3-4,10-14,17-18H2,1-2H3,(H,32,37)/t23?,24-,27+/m0/s1.

What are the key properties of 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 69173440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).